2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

C98H124N6O12RuS2 — CID 59245477

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCc1cc(OCCC(C)C)c(/C=C/c2cc(OCCC(C)C)c(/C=C/c3ccnc(-c4cc(/C=C/c5cc(OCCC(C)C)c(/C=C/c6cc(OCCC(C)C)c(C)cc6OCCC(C)C)cc5OCCC(C)C)ccn4)c3)cc2OCCC(C)C)cc1OCCC(C)C.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C84H116N2O8.C12H8N2O4.2CNS.Ru/c1-57(2)29-39-87-77-51-71(79(47-65(77)17)89-41-31-59(5)6)23-25-73-55-81(91-43-33-61(9)10)69(53-83(73)93-45-35-63(13)14)21-19-67-27-37-85-75(49-67)76-50-68(28-38-86-76)20-22-70-54-84(94-46-36-64(15)16)74(56-82(70)92-44-34-62(11)12)26-24-72-52-78(88-40-30-58(3)4)66(18)48-80(72)90-42-32-60(7)8;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h19-28,37-38,47-64H,29-36,39-46H2,1-18H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/b21-19+,22-20+,25-23+,26-24+;;;;
InChIKeyUAVSKSNDRMMKJM-YFEKTXMOSA-N
MW1743.30 g/mol
LogP25.70
Rot. Bonds44

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 59245477) has the molecular formula C98H124N6O12RuS2 and a molecular weight of 1743.30 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
PubChem CID59245477
Molecular FormulaC98H124N6O12RuS2
Molecular Weight1743.30 g/mol
Exact Mass1742.78
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCc1cc(OCCC(C)C)c(/C=C/c2cc(OCCC(C)C)c(/C=C/c3ccnc(-c4cc(/C=C/c5cc(OCCC(C)C)c(/C=C/c6cc(OCCC(C)C)c(C)cc6OCCC(C)C)cc5OCCC(C)C)ccn4)c3)cc2OCCC(C)C)cc1OCCC(C)C.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C84H116N2O8.C12H8N2O4.2CNS.Ru/c1-57(2)29-39-87-77-51-71(79(47-65(77)17)89-41-31-59(5)6)23-25-73-55-81(91-43-33-61(9)10)69(53-83(73)93-45-35-63(13)14)21-19-67-27-37-85-75(49-67)76-50-68(28-38-86-76)20-22-70-54-84(94-46-36-64(15)16)74(56-82(70)92-44-34-62(11)12)26-24-72-52-78(88-40-30-58(3)4)66(18)48-80(72)90-42-32-60(7)8;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h19-28,37-38,47-64H,29-36,39-46H2,1-18H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/b21-19+,22-20+,25-23+,26-24+;;;;
InChIKeyUAVSKSNDRMMKJM-YFEKTXMOSA-N
XLogP25.70
TPSA244.60 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.30
LogP ≤ 525.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate with MolForge

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Related Compounds

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Bis[(mu-O,O'-salicylato)(1,10-phenanthroline)copper(II)], acetylsalicylic acid solvate, diaqua solvate
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Dioxidanium;dizinc;bis(3-(3-carboxylatophenoxy)-5-(3-carboxyphenoxy)benzoate);bis(2-pyridin-2-ylpyridine)
CID 168341502
Dioxidanium;bis(3-(3-carboxylatophenoxy)-5-(3-carboxyphenoxy)benzoate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine)
CID 168341844
Dicopper;dioxidanium;bis(5-methoxybenzene-1,3-dicarboxylate);bis(2-pyridin-2-ylpyridine);dihydrate
CID 168344200
Oxidanium;bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);diperchlorate
CID 168348506
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 20606336
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 21058887
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(7-ethoxy-9,9-diethylfluoren-2-yl)-2-[4-(7-ethoxy-9,9-diethylfluoren-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683598
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-dibenzofuran-3-yl-2-(4-dibenzofuran-3-yl-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 57683602
Sodium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;2-[4-(oxomethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 57773960
4,7-Bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58089470

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (CID 59245477) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is Cc1cc(OCCC(C)C)c(/C=C/c2cc(OCCC(C)C)c(/C=C/c3ccnc(-c4cc(/C=C/c5cc(OCCC(C)C)c(/C=C/c6cc(OCCC(C)C)c(C)cc6OCCC(C)C)cc5OCCC(C)C)ccn4)c3)cc2OCCC(C)C)cc1OCCC(C)C.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The InChIKey is UAVSKSNDRMMKJM-YFEKTXMOSA-N. The full InChI is InChI=1S/C84H116N2O8.C12H8N2O4.2CNS.Ru/c1-57(2)29-39-87-77-51-71(79(47-65(77)17)89-41-31-59(5)6)23-25-73-55-81(91-43-33-61(9)10)69(53-83(73)93-45-35-63(13)14)21-19-67-27-37-85-75(49-67)76-50-68(28-38-86-76)20-22-70-54-84(94-46-36-64(15)16)74(56-82(70)92-44-34-62(11)12)26-24-72-52-78(88-40-30-58(3)4)66(18)48-80(72)90-42-32-60(7)8;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h19-28,37-38,47-64H,29-36,39-46H2,1-18H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/b21-19+,22-20+,25-23+,26-24+;;;;.
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 1743.30 g/mol, XLogP of 25.70, 44 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-[4-[(E)-2-[4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 59245477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).